Nb(MoOs3)2
Alexandria ALEXAlex-ID: agm005669163 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_661_spg14
MoOs7 MoOs3 Nb2MoOs
2023-07-08 20:46:09.716955
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005669163).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005669163
data_agm005669163
_cell_length_a 6.66052
_cell_length_b 6.22309
_cell_length_c 6.94574
_cell_angle_alpha 92.31312
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 287.65953
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb1 Nb 0.50000 0.50000 0.00000 1.00000
Nb2 Nb 0.00000 0.00000 0.50000 1.00000
Mo1 Mo 0.59826 0.06407 0.15666 1.00000
Mo2 Mo 0.09826 0.43593 0.34334 1.00000
Mo3 Mo 0.90174 0.56407 0.65666 1.00000
Mo4 Mo 0.40174 0.93593 0.84334 1.00000
Os1 Os 0.15950 0.24609 0.79946 1.00000
Os2 Os 0.36635 0.15237 0.46474 1.00000
Os3 Os 0.14487 0.05472 0.13068 1.00000
Os4 Os 0.64487 0.44528 0.36932 1.00000
Os5 Os 0.86635 0.34763 0.03526 1.00000
Os6 Os 0.65950 0.25391 0.70054 1.00000
Os7 Os 0.84050 0.75391 0.20054 1.00000
Os8 Os 0.63365 0.84763 0.53526 1.00000
Os9 Os 0.85513 0.94528 0.86932 1.00000
Os10 Os 0.35513 0.55472 0.63068 1.00000
Os11 Os 0.13365 0.65237 0.96474 1.00000
Os12 Os 0.34050 0.74609 0.29946 1.00000
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